#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:55:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180455 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212473
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Lanthanoid assisted self-assembly of imidazolium cations in organic
 bi-layers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1869
_journal_paper_doi               10.1039/c000487c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'2(C28 H20 O16 S4), 4(C25 H22 P), C8 H15 N2, H18 O8 Gd, 36(H2 O)'
_chemical_formula_sum            'C164 H231 Gd N2 O76 P4 S8'
_chemical_formula_weight         3984.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.797(2)
_cell_angle_beta                 100.493(2)
_cell_angle_gamma                97.627(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7749(2)
_cell_length_b                   17.8871(4)
_cell_length_c                   21.7909(5)
_cell_measurement_reflns_used    21126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.79
_cell_measurement_theta_min      2.56
_cell_volume                     5478.7(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         51.87
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2089
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         11972
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.1142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+48.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2646
_reflns_number_gt                8049
_reflns_number_total             11972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000487c.txt
_cod_data_source_block           080528b3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7212473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.50241(12) 0.05397(9) 0.52447(8) 0.0812(5) Uani 0.50 1 d P . .
O01W O 0.4262(10) 0.0769(8) 0.6193(7) 0.068(4) Uiso 0.50 1 d P . .
O02W O 0.3475(16) 0.0848(13) 0.4799(11) 0.140(8) Uiso 0.50 1 d P . .
O03W O 0.437(2) -0.0264(19) 0.4137(15) 0.083(9) Uiso 0.25 1 d P . .
O04W O 0.5368(13) -0.0462(11) 0.5789(9) 0.102(6) Uiso 0.50 1 d P . .
O05W O 0.5389(13) 0.1271(11) 0.4432(9) 0.105(6) Uiso 0.50 1 d P . .
O06W O 0.6362(14) 0.0242(11) 0.4857(9) 0.114(6) Uiso 0.50 1 d P . .
O07W O 0.6506(11) 0.1101(9) 0.6082(8) 0.088(5) Uiso 0.50 1 d P . 1
O08W O 0.5037(11) 0.1926(9) 0.5615(7) 0.077(4) Uiso 0.50 1 d P . 1
O09W O 0.564(3) 0.181(2) 0.6123(19) 0.111(12) Uiso 0.25 1 d P A 2
O1 O -0.0647(5) -0.0907(4) 0.1001(3) 0.0588(18) Uani 1 1 d . . .
H1 H -0.1161 -0.0749 0.1018 0.088 Uiso 1 1 calc R . .
C11 C -0.0024(7) -0.0586(6) 0.1544(6) 0.055(3) Uani 1 1 d . . .
C12 C 0.0705(7) -0.0961(6) 0.1752(6) 0.055(3) Uani 1 1 d . . .
C13 C 0.1341(8) -0.0621(6) 0.2314(6) 0.064(3) Uani 1 1 d . . .
H13 H 0.1831 -0.0883 0.2457 0.076 Uiso 1 1 calc R . .
C14 C 0.1286(6) 0.0088(6) 0.2673(5) 0.061(3) Uani 1 1 d D B .
C15 C 0.0566(7) 0.0470(6) 0.2453(6) 0.061(3) Uani 1 1 d . . .
H15 H 0.0522 0.0958 0.2697 0.073 Uiso 1 1 calc R . .
C16 C -0.0079(7) 0.0158(6) 0.1895(5) 0.054(3) Uani 1 1 d . . .
S1 S 0.2078(2) 0.0535(2) 0.33664(19) 0.1018(12) Uani 1 1 d D . .
O11 O 0.2945(7) 0.0262(9) 0.3352(7) 0.129(5) Uiso 0.50 1 d PD B 1
O12 O 0.2205(11) 0.1355(6) 0.3421(7) 0.129(5) Uiso 0.50 1 d PD B 1
O13 O 0.1701(10) 0.0330(10) 0.3892(5) 0.129(5) Uiso 0.50 1 d PD B 1
O11' O 0.2689(9) 0.0045(7) 0.3558(6) 0.107(4) Uiso 0.50 1 d PD B 2
O12' O 0.2620(9) 0.1208(7) 0.3207(6) 0.107(4) Uiso 0.50 1 d PD B 2
O13' O 0.1591(9) 0.0839(9) 0.3842(5) 0.107(4) Uiso 0.50 1 d PD B 2
C10 C 0.0771(7) -0.1752(6) 0.1369(5) 0.058(3) Uani 1 1 d . . .
H10A H 0.0540 -0.1773 0.0909 0.069 Uiso 1 1 calc R . .
H10B H 0.1436 -0.1812 0.1431 0.069 Uiso 1 1 calc R . .
O2 O -0.1217(5) -0.2286(4) 0.0888(3) 0.0638(19) Uani 1 1 d . . .
H2 H -0.0966 -0.1813 0.0968 0.096 Uiso 1 1 calc R . .
C21 C -0.0747(8) -0.2649(6) 0.1312(5) 0.058(3) Uani 1 1 d . . .
C22 C -0.1252(8) -0.3268(6) 0.1474(5) 0.062(3) Uani 1 1 d . . .
C23 C -0.0768(8) -0.3667(6) 0.1894(6) 0.067(3) Uani 1 1 d . . .
H23 H -0.1104 -0.4083 0.2019 0.080 Uiso 1 1 calc R . .
C24 C 0.0177(7) -0.3464(5) 0.2121(5) 0.069(3) Uani 1 1 d D C .
C25 C 0.0672(8) -0.2833(6) 0.1963(5) 0.064(3) Uani 1 1 d . . .
H25 H 0.1323 -0.2680 0.2138 0.077 Uiso 1 1 calc R . .
C26 C 0.0221(8) -0.2424(6) 0.1552(5) 0.061(3) Uani 1 1 d . . .
S2 S 0.0773(2) -0.4029(2) 0.2571(2) 0.1024(12) Uani 1 1 d D . .
O21 O 0.1693(6) -0.3606(6) 0.2883(5) 0.097(2) Uiso 0.67 1 d PD C 1
O22 O 0.0201(7) -0.4323(6) 0.2958(5) 0.097(2) Uiso 0.67 1 d PD C 1
O23 O 0.0893(8) -0.4701(5) 0.2060(5) 0.097(2) Uiso 0.67 1 d PD C 1
O21' O 0.0382(11) -0.4826(5) 0.2342(8) 0.088(4) Uiso 0.33 1 d PD C 2
O22' O 0.1764(6) -0.3821(9) 0.2594(8) 0.088(4) Uiso 0.33 1 d PD C 2
O23' O 0.0612(12) -0.3758(10) 0.3239(5) 0.088(4) Uiso 0.33 1 d PD C 2
C20 C -0.2295(7) -0.3519(5) 0.1214(5) 0.062(3) Uani 1 1 d . . .
H20A H -0.2473 -0.4054 0.1263 0.074 Uiso 1 1 calc R . .
H20B H -0.2425 -0.3527 0.0750 0.074 Uiso 1 1 calc R . .
O3 O -0.3026(5) -0.2297(4) 0.0705(3) 0.0629(19) Uani 1 1 d . . .
H3 H -0.2513 -0.2442 0.0658 0.094 Uiso 1 1 calc R . .
C31 C -0.3199(7) -0.2404(6) 0.1268(5) 0.056(3) Uani 1 1 d . . .
C32 C -0.3714(7) -0.1909(6) 0.1580(5) 0.058(3) Uani 1 1 d . . .
C33 C -0.3969(7) -0.2078(6) 0.2128(6) 0.067(3) Uani 1 1 d . . .
H33 H -0.4347 -0.1764 0.2331 0.080 Uiso 1 1 calc R . .
C34 C -0.3702(6) -0.2680(5) 0.2396(5) 0.064(3) Uani 1 1 d D D .
C35 C -0.3158(7) -0.3141(6) 0.2085(5) 0.063(3) Uani 1 1 d . . .
H35 H -0.2953 -0.3551 0.2264 0.075 Uiso 1 1 calc R . .
C36 C -0.2911(7) -0.3020(6) 0.1525(5) 0.057(3) Uani 1 1 d . . .
S3 S -0.4077(2) -0.2877(2) 0.30644(18) 0.0929(11) Uani 1 1 d D . .
O31 O -0.4708(11) -0.2371(9) 0.3227(7) 0.146(5) Uiso 0.50 1 d PD D 1
O32 O -0.4604(12) -0.3680(7) 0.2852(7) 0.146(5) Uiso 0.50 1 d PD D 1
O33 O -0.3295(9) -0.2849(11) 0.3558(6) 0.146(5) Uiso 0.50 1 d PD D 1
O31' O -0.3739(9) -0.3535(6) 0.3222(6) 0.081(3) Uiso 0.50 1 d PD D 2
O32' O -0.3665(9) -0.2184(6) 0.3579(5) 0.081(3) Uiso 0.50 1 d PD D 2
O33' O -0.5075(6) -0.2931(7) 0.2941(6) 0.081(3) Uiso 0.50 1 d PD D 2
C30 C -0.3943(7) -0.1188(6) 0.1361(5) 0.061(3) Uani 1 1 d . . .
H30A H -0.4575 -0.1113 0.1421 0.073 Uiso 1 1 calc R . .
H30B H -0.3944 -0.1251 0.0899 0.073 Uiso 1 1 calc R . .
O4 O -0.2325(4) -0.0628(4) 0.0946(3) 0.0583(18) Uani 1 1 d . . .
H4 H -0.2597 -0.1096 0.0868 0.087 Uiso 1 1 calc R . .
C41 C -0.2415(7) -0.0260(6) 0.1527(5) 0.054(3) Uani 1 1 d . . .
C42 C -0.1727(6) 0.0357(6) 0.1893(5) 0.050(3) Uani 1 1 d . . .
C43 C -0.1866(7) 0.0744(6) 0.2466(6) 0.061(3) Uani 1 1 d . . .
H43 H -0.1401 0.1160 0.2718 0.073 Uiso 1 1 calc R . .
C44 C -0.2668(8) 0.0540(6) 0.2683(5) 0.063(3) Uani 1 1 d . . .
C45 C -0.3342(8) -0.0075(6) 0.2313(6) 0.067(3) Uani 1 1 d . . .
H45 H -0.3889 -0.0219 0.2464 0.081 Uiso 1 1 calc R . .
C46 C -0.3237(7) -0.0481(6) 0.1733(5) 0.056(3) Uani 1 1 d . . .
S4 S -0.2845(3) 0.1077(2) 0.34017(19) 0.0945(11) Uani 1 1 d . . .
O41 O -0.3535(7) 0.0647(6) 0.3601(5) 0.128(4) Uani 1 1 d . . .
O42 O -0.1951(9) 0.1309(9) 0.3842(6) 0.190(7) Uani 1 1 d . . .
O43 O -0.3105(14) 0.1776(7) 0.3260(7) 0.211(8) Uani 1 1 d . . .
C40 C -0.0854(6) 0.0575(6) 0.1661(5) 0.058(3) Uani 1 1 d . . .
H40A H -0.0635 0.1140 0.1809 0.069 Uiso 1 1 calc R . .
H40B H -0.1000 0.0455 0.1187 0.069 Uiso 1 1 calc R . .
P1A P 0.3145(2) 0.48487(16) 0.13896(16) 0.0694(9) Uani 1 1 d . . .
C10A C 0.3248(8) 0.5844(6) 0.1806(6) 0.071(3) Uani 1 1 d . . .
H10C H 0.2727 0.5890 0.2032 0.085 Uiso 1 1 calc R . .
H10D H 0.3840 0.5993 0.2131 0.085 Uiso 1 1 calc R . .
C11A C 0.3228(8) 0.6389(6) 0.1355(5) 0.063(3) Uani 1 1 d . . .
C12A C 0.2365(8) 0.6566(6) 0.1067(6) 0.072(3) Uani 1 1 d . . .
H12A H 0.1808 0.6390 0.1196 0.086 Uiso 1 1 calc R . .
C13A C 0.2333(8) 0.6996(6) 0.0595(6) 0.069(3) Uani 1 1 d . . .
H13A H 0.1753 0.7111 0.0402 0.083 Uiso 1 1 calc R . .
C14A C 0.3121(9) 0.7252(6) 0.0413(6) 0.071(3) Uani 1 1 d . . .
H14A H 0.3086 0.7526 0.0078 0.086 Uiso 1 1 calc R . .
C15A C 0.3984(8) 0.7118(6) 0.0708(6) 0.065(3) Uani 1 1 d . . .
H15A H 0.4540 0.7326 0.0593 0.078 Uiso 1 1 calc R . .
C16A C 0.4026(7) 0.6682(6) 0.1169(6) 0.064(3) Uani 1 1 d . . .
H16A H 0.4614 0.6580 0.1363 0.077 Uiso 1 1 calc R . .
C21A C 0.4181(9) 0.4723(7) 0.1086(7) 0.077(4) Uani 1 1 d . . .
C22A C 0.5046(8) 0.5004(6) 0.1501(8) 0.088(4) Uani 1 1 d . . .
H22A H 0.5101 0.5307 0.1918 0.106 Uiso 1 1 calc R . .
C23A C 0.5828(9) 0.4814(8) 0.1269(11) 0.113(6) Uani 1 1 d . . .
H23A H 0.6429 0.4994 0.1539 0.136 Uiso 1 1 calc R . .
C24A C 0.5767(14) 0.4382(9) 0.0672(11) 0.111(6) Uani 1 1 d . . .
H24A H 0.6317 0.4267 0.0535 0.133 Uiso 1 1 calc R . .
C25A C 0.4911(15) 0.4116(10) 0.0272(9) 0.129(6) Uani 1 1 d . . .
H25A H 0.4864 0.3824 -0.0148 0.154 Uiso 1 1 calc R . .
C26A C 0.4110(10) 0.4275(8) 0.0484(7) 0.099(5) Uani 1 1 d . . .
H26A H 0.3512 0.4075 0.0214 0.119 Uiso 1 1 calc R . .
C31A C 0.3070(8) 0.4234(7) 0.1936(7) 0.078(4) Uani 1 1 d . . .
C32A C 0.2475(10) 0.4321(8) 0.2348(7) 0.094(4) Uani 1 1 d . . .
H32A H 0.2094 0.4709 0.2339 0.113 Uiso 1 1 calc R . .
C33A C 0.2427(12) 0.3840(11) 0.2785(8) 0.114(5) Uani 1 1 d . . .
H33A H 0.2029 0.3906 0.3081 0.136 Uiso 1 1 calc R . .
C34A C 0.2970(16) 0.3266(12) 0.2776(11) 0.141(8) Uani 1 1 d . . .
H34A H 0.2924 0.2919 0.3054 0.169 Uiso 1 1 calc R . .
C35A C 0.3545(12) 0.3197(10) 0.2389(11) 0.126(7) Uani 1 1 d . . .
H35A H 0.3933 0.2814 0.2401 0.151 Uiso 1 1 calc R . .
C36A C 0.3595(8) 0.3663(8) 0.1968(8) 0.099(5) Uani 1 1 d . . .
H36A H 0.4011 0.3591 0.1686 0.118 Uiso 1 1 calc R . .
C41A C 0.2135(8) 0.4616(6) 0.0745(6) 0.065(3) Uani 1 1 d . . .
C42A C 0.1339(8) 0.4147(6) 0.0789(6) 0.069(3) Uani 1 1 d . . .
H42A H 0.1324 0.3930 0.1154 0.082 Uiso 1 1 calc R . .
C43A C 0.0565(9) 0.3999(6) 0.0295(7) 0.074(3) Uani 1 1 d . . .
H43A H 0.0013 0.3679 0.0322 0.089 Uiso 1 1 calc R . .
C44A C 0.0578(9) 0.4307(7) -0.0238(7) 0.076(4) Uani 1 1 d . . .
H44A H 0.0044 0.4189 -0.0579 0.092 Uiso 1 1 calc R . .
C45A C 0.1380(10) 0.4796(7) -0.0277(6) 0.073(3) Uani 1 1 d . . .
H45A H 0.1389 0.5026 -0.0635 0.087 Uiso 1 1 calc R . .
C46A C 0.2141(8) 0.4934(6) 0.0206(6) 0.066(3) Uani 1 1 d . . .
H46A H 0.2692 0.5255 0.0179 0.080 Uiso 1 1 calc R . .
P1B P 0.29401(17) 0.02083(14) 0.06821(13) 0.0502(7) Uani 1 1 d . . .
C10B C 0.3850(6) 0.0447(6) 0.0267(5) 0.055(3) Uani 1 1 d . . .
H10E H 0.4091 -0.0031 0.0119 0.066 Uiso 1 1 calc R . .
H10F H 0.3569 0.0623 -0.0118 0.066 Uiso 1 1 calc R . .
C11B C 0.4678(7) 0.1066(6) 0.0650(5) 0.053(3) Uani 1 1 d . . .
C12B C 0.5411(7) 0.0856(6) 0.1056(5) 0.058(3) Uani 1 1 d . . .
H12B H 0.5398 0.0331 0.1084 0.070 Uiso 1 1 calc R . .
C13B C 0.6141(7) 0.1409(7) 0.1409(6) 0.069(3) Uani 1 1 d . . .
H13B H 0.6623 0.1265 0.1692 0.083 Uiso 1 1 calc R . .
C14B C 0.6192(8) 0.2153(7) 0.1365(6) 0.076(3) Uani 1 1 d . . .
H14B H 0.6709 0.2530 0.1610 0.091 Uiso 1 1 calc R . .
C15B C 0.5476(9) 0.2365(6) 0.0955(7) 0.078(4) Uani 1 1 d . . .
H15B H 0.5508 0.2890 0.0922 0.094 Uiso 1 1 calc R . .
C16B C 0.4721(7) 0.1821(6) 0.0598(6) 0.061(3) Uani 1 1 d . . .
H16B H 0.4237 0.1968 0.0318 0.074 Uiso 1 1 calc R . .
C21B C 0.2409(6) 0.1035(5) 0.0915(5) 0.051(3) Uani 1 1 d . . .
C22B C 0.2315(6) 0.1566(5) 0.0523(5) 0.051(3) Uani 1 1 d . . .
H22B H 0.2537 0.1499 0.0136 0.062 Uiso 1 1 calc R . .
C23B C 0.1889(7) 0.2198(5) 0.0710(6) 0.058(3) Uani 1 1 d . . .
H23B H 0.1822 0.2569 0.0453 0.070 Uiso 1 1 calc R . .
C24B C 0.1569(7) 0.2281(5) 0.1263(5) 0.057(3) Uani 1 1 d . . .
H24B H 0.1297 0.2722 0.1389 0.068 Uiso 1 1 calc R . .
C25B C 0.1624(7) 0.1747(6) 0.1647(5) 0.059(3) Uani 1 1 d . . .
H25B H 0.1377 0.1811 0.2023 0.071 Uiso 1 1 calc R . .
C26B C 0.2054(7) 0.1109(6) 0.1471(5) 0.057(3) Uani 1 1 d . . .
H26B H 0.2102 0.0734 0.1726 0.069 Uiso 1 1 calc R . .
C31B C 0.2097(6) -0.0549(5) 0.0145(5) 0.048(2) Uani 1 1 d . . .
C32B C 0.2366(7) -0.1117(6) -0.0275(5) 0.056(3) Uani 1 1 d . . .
H32B H 0.3001 -0.1076 -0.0312 0.067 Uiso 1 1 calc R . .
C33B C 0.1715(7) -0.1748(6) -0.0644(5) 0.060(3) Uani 1 1 d . . .
H33B H 0.1897 -0.2135 -0.0935 0.072 Uiso 1 1 calc R . .
C34B C 0.0799(7) -0.1801(6) -0.0579(5) 0.060(3) Uani 1 1 d . . .
H34B H 0.0356 -0.2239 -0.0820 0.071 Uiso 1 1 calc R . .
C35B C 0.0510(7) -0.1242(6) -0.0180(5) 0.062(3) Uani 1 1 d . . .
H35B H -0.0128 -0.1287 -0.0151 0.075 Uiso 1 1 calc R . .
C36B C 0.1150(7) -0.0616(6) 0.0180(5) 0.055(3) Uani 1 1 d . . .
H36B H 0.0950 -0.0224 0.0456 0.066 Uiso 1 1 calc R . .
C41B C 0.3398(6) -0.0126(6) 0.1378(5) 0.052(3) Uani 1 1 d . . .
C42B C 0.3235(6) -0.0923(6) 0.1375(5) 0.052(3) Uani 1 1 d . . .
H42B H 0.2880 -0.1280 0.1002 0.062 Uiso 1 1 calc R . .
C43B C 0.3583(7) -0.1183(7) 0.1905(6) 0.060(3) Uani 1 1 d . . .
H43B H 0.3471 -0.1720 0.1898 0.071 Uiso 1 1 calc R . .
C44B C 0.4094(7) -0.0676(8) 0.2446(6) 0.067(3) Uani 1 1 d . . .
H44B H 0.4336 -0.0863 0.2812 0.081 Uiso 1 1 calc R . .
C45B C 0.4256(7) 0.0109(8) 0.2464(5) 0.068(3) Uani 1 1 d . . .
H45B H 0.4600 0.0459 0.2843 0.082 Uiso 1 1 calc R . .
C46B C 0.3922(7) 0.0383(6) 0.1933(6) 0.062(3) Uani 1 1 d . . .
H46B H 0.4048 0.0921 0.1944 0.075 Uiso 1 1 calc R . .
O10W O 0.3202(8) -0.2391(6) 0.2956(5) 0.129(4) Uani 1 1 d . . .
O11W O -0.0139(7) -0.6291(5) 0.1658(5) 0.117(3) Uani 1 1 d . . .
O12W O -0.0076(7) -0.7322(5) 0.2509(6) 0.122(4) Uani 1 1 d . . .
O13W O -0.4756(10) 0.2228(10) 0.2883(9) 0.211(7) Uani 1 1 d . . .
O14W O 0.3183(18) -0.4152(9) 0.3730(8) 0.283(11) Uani 1 1 d . . .
O15W O 0.4211(10) 0.2027(9) 0.3750(8) 0.198(6) Uani 1 1 d . . .
O16W O 0.1155(12) 0.2449(8) 0.3530(8) 0.209(7) Uani 1 1 d . . .
O17W O -0.2564(11) -0.5976(10) 0.2404(8) 0.217(7) Uani 1 1 d . . .
O18W O -0.1772(9) 0.2896(7) 0.2915(9) 0.193(6) Uani 1 1 d . . .
O19W O -0.2054(8) -0.6062(8) 0.1272(7) 0.173(5) Uani 1 1 d . . .
O20W O 0.422(3) 0.336(2) 0.4509(18) 0.248(16) Uiso 0.50 1 d P . .
O21W O -0.1746(17) -0.4606(14) 0.2939(12) 0.154(9) Uiso 0.50 1 d P . .
O22W O 0.4084(18) -0.3117(14) 0.4737(12) 0.156(9) Uiso 0.50 1 d P . .
O23W O 0.230(3) 0.389(2) 0.6060(19) 0.256(16) Uiso 0.50 1 d P . .
O24W O 0.278(3) 0.230(3) 0.515(2) 0.30(2) Uiso 0.50 1 d P . .
O25W O -0.286(3) 0.295(2) 0.4513(18) 0.237(15) Uiso 0.50 1 d P . .
O26W O 0.166(2) 0.3564(19) 0.4686(15) 0.205(12) Uiso 0.50 1 d P . .
O27W O 0.4677(17) -0.4701(14) 0.3187(11) 0.147(8) Uiso 0.50 1 d P . .
O28W O -0.042(4) -0.639(3) 0.504(3) 0.18(2) Uiso 0.25 1 d P . .
O29W O -0.461(4) 0.435(3) 0.374(3) 0.164(18) Uiso 0.25 1 d P E 1
O30W O -0.029(3) 0.228(3) 0.424(2) 0.144(16) Uiso 0.25 1 d P F 1
O31W O -0.417(2) 0.370(2) 0.2587(19) 0.307(16) Uiso 0.75 1 d P G 1
O32W O 0.226(2) -0.5121(19) 0.4352(16) 0.212(13) Uiso 0.50 1 d P H 1
O33W O 0.289(3) -0.452(3) 0.574(2) 0.278(19) Uiso 0.50 1 d P I 1
O34W O 0.038(2) -0.5545(17) 0.3488(14) 0.188(11) Uiso 0.50 1 d P J 2
O35W O -0.094(3) -0.594(2) 0.4049(18) 0.237(15) Uiso 0.50 1 d P K 2
O36W O -0.410(3) 0.383(2) 0.312(2) 0.245(18) Uiso 0.50 1 d P L 2
C1 C 0.145(3) -0.244(3) 0.4190(19) 0.097(12) Uiso 0.25 1 d PD M 1
H1A H 0.1977 -0.2060 0.4165 0.146 Uiso 0.25 1 calc PR M 1
H1B H 0.1552 -0.2962 0.4004 0.146 Uiso 0.25 1 calc PR M 1
H1C H 0.1416 -0.2413 0.4638 0.146 Uiso 0.25 1 calc PR M 1
N1 N 0.058(2) -0.2291(18) 0.3833(13) 0.103(10) Uiso 0.25 1 d PGD M 1
C2 C 0.0407(18) -0.1745(16) 0.3497(13) 0.066(9) Uiso 0.25 1 d PGD M 1
H2A H 0.0860 -0.1350 0.3438 0.079 Uiso 0.25 1 calc PR M 1
N2 N -0.0523(16) -0.1858(12) 0.3260(9) 0.043(5) Uiso 0.25 1 d PGD M 1
C3 C -0.0924(18) -0.2474(16) 0.3449(14) 0.056(8) Uiso 0.25 1 d PGD M 1
H3A H -0.1572 -0.2683 0.3350 0.067 Uiso 0.25 1 calc PR M 1
C4 C -0.024(2) -0.2742(17) 0.3803(14) 0.109(14) Uiso 0.25 1 d PGD M 1
H4A H -0.0327 -0.3172 0.3998 0.131 Uiso 0.25 1 calc PR M 1
C5 C -0.098(3) -0.1381(19) 0.2870(13) 0.049(8) Uiso 0.25 1 d PD M 1
H5A H -0.1419 -0.1711 0.2485 0.059 Uiso 0.25 1 calc PR M 1
H5B H -0.0516 -0.1039 0.2730 0.059 Uiso 0.25 1 calc PR M 1
C6 C -0.152(2) -0.091(3) 0.329(2) 0.085(11) Uiso 0.25 1 d PD M 1
H6A H -0.1868 -0.1250 0.3500 0.102 Uiso 0.25 1 calc PR M 1
H6B H -0.1975 -0.0692 0.3008 0.102 Uiso 0.25 1 calc PR M 1
C7 C -0.089(4) -0.024(3) 0.379(2) 0.126(18) Uiso 0.25 1 d PD M 1
H7A H -0.0838 0.0228 0.3615 0.151 Uiso 0.25 1 calc PR M 1
H7B H -0.0258 -0.0372 0.3895 0.151 Uiso 0.25 1 calc PR M 1
C8 C -0.126(7) -0.007(6) 0.441(3) 0.23(3) Uiso 0.25 1 d PD M 1
H8A H -0.0827 0.0351 0.4715 0.340 Uiso 0.25 1 calc PR M 1
H8B H -0.1306 -0.0536 0.4586 0.340 Uiso 0.25 1 calc PR M 1
H8C H -0.1876 0.0073 0.4310 0.340 Uiso 0.25 1 calc PR M 1
C1' C 0.019(2) 0.1270(18) 0.458(2) 0.097(12) Uiso 0.25 1 d PD N 2
H1'A H 0.0147 0.1497 0.5017 0.146 Uiso 0.25 1 calc PR N 2
H1'B H 0.0066 0.1635 0.4306 0.146 Uiso 0.25 1 calc PR N 2
H1'C H 0.0825 0.1156 0.4583 0.146 Uiso 0.25 1 calc PR N 2
N1' N -0.0489(19) 0.0554(16) 0.4336(16) 0.103(10) Uiso 0.25 1 d PGD N 2
C2' C -0.0562(16) 0.0097(15) 0.3732(13) 0.066(9) Uiso 0.25 1 d PGD N 2
H2'A H -0.0194 0.0198 0.3432 0.079 Uiso 0.25 1 calc PR N 2
N2' N -0.1269(14) -0.0536(12) 0.3643(10) 0.043(5) Uiso 0.25 1 d PGD N 2
C3' C -0.163(2) -0.0469(17) 0.4194(13) 0.056(8) Uiso 0.25 1 d PGD N 2
H3'A H -0.2123 -0.0821 0.4264 0.067 Uiso 0.25 1 calc PR N 2
C4' C -0.115(2) 0.0205(18) 0.4622(15) 0.109(14) Uiso 0.25 1 d PGD N 2
H4'A H -0.1255 0.0393 0.5036 0.131 Uiso 0.25 1 calc PR N 2
C5' C -0.148(2) -0.1107(18) 0.3035(13) 0.049(8) Uiso 0.25 1 d PD N 2
H5'A H -0.1618 -0.0833 0.2683 0.059 Uiso 0.25 1 calc PR N 2
H5'B H -0.2055 -0.1469 0.3021 0.059 Uiso 0.25 1 calc PR N 2
C6' C -0.073(3) -0.158(3) 0.2905(18) 0.085(11) Uiso 0.25 1 d PD N 2
H6'A H -0.0192 -0.1227 0.2843 0.102 Uiso 0.25 1 calc PR N 2
H6'B H -0.0977 -0.1963 0.2500 0.102 Uiso 0.25 1 calc PR N 2
C7' C -0.038(3) -0.199(3) 0.342(3) 0.126(18) Uiso 0.25 1 d PD N 2
H7'A H -0.0605 -0.2554 0.3258 0.151 Uiso 0.25 1 calc PR N 2
H7'B H -0.0660 -0.1827 0.3794 0.151 Uiso 0.25 1 calc PR N 2
C8' C 0.068(4) -0.185(6) 0.364(5) 0.23(3) Uiso 0.25 1 d PD N 2
H8'A H 0.0852 -0.2153 0.3960 0.340 Uiso 0.25 1 calc PR N 2
H8'B H 0.0900 -0.1298 0.3831 0.340 Uiso 0.25 1 calc PR N 2
H8'C H 0.0960 -0.2001 0.3274 0.340 Uiso 0.25 1 calc PR N 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O03W Gd1 Gd1 85.6(11) 2_656 2_656
O03W Gd1 O04W 149.9(12) 2_656 2_656
Gd1 Gd1 O04W 69.0(5) 2_656 2_656
O03W Gd1 O06W 98.1(12) 2_656 2_656
Gd1 Gd1 O06W 67.0(5) 2_656 2_656
O04W Gd1 O06W 86.9(7) 2_656 2_656
O03W Gd1 O06W 78.4(12) 2_656 .
Gd1 Gd1 O06W 61.8(5) 2_656 .
O04W Gd1 O06W 75.5(7) 2_656 .
O06W Gd1 O06W 128.8(4) 2_656 .
O03W Gd1 O04W 30.6(11) 2_656 .
Gd1 Gd1 O04W 59.2(5) 2_656 .
O04W Gd1 O04W 128.2(4) 2_656 .
O06W Gd1 O04W 73.8(7) 2_656 .
O06W Gd1 O04W 80.4(6) . .
O03W Gd1 O08W 105.6(12) 2_656 .
Gd1 Gd1 O08W 167.7(4) 2_656 .
O04W Gd1 O08W 98.7(6) 2_656 .
O06W Gd1 O08W 115.4(6) 2_656 .
O06W Gd1 O08W 114.6(6) . .
O04W Gd1 O08W 133.0(6) . .
O03W Gd1 O05W 136.5(12) 2_656 .
Gd1 Gd1 O05W 99.5(4) 2_656 .
O04W Gd1 O05W 40.4(6) 2_656 .
O06W Gd1 O05W 123.8(7) 2_656 .
O06W Gd1 O05W 66.8(6) . .
O04W Gd1 O05W 147.0(6) . .
O08W Gd1 O05W 68.9(6) . .
O03W Gd1 O02W 143.7(12) 2_656 .
Gd1 Gd1 O02W 103.2(5) 2_656 .
O04W Gd1 O02W 61.6(7) 2_656 .
O06W Gd1 O02W 56.0(7) 2_656 .
O06W Gd1 O02W 136.9(7) . .
O04W Gd1 O02W 129.1(7) . .
O08W Gd1 O02W 70.9(6) . .
O05W Gd1 O02W 77.5(7) . .
O03W Gd1 O03W 127.1(9) 2_656 .
Gd1 Gd1 O03W 41.5(7) 2_656 .
O04W Gd1 O03W 30.5(8) 2_656 .
O06W Gd1 O03W 66.0(9) 2_656 .
O06W Gd1 O03W 75.8(9) . .
O04W Gd1 O03W 99.3(8) . .
O08W Gd1 O03W 127.1(8) . .
O05W Gd1 O03W 69.5(8) . .
O02W Gd1 O03W 69.3(9) . .
O03W Gd1 O01W 69.4(11) 2_656 .
Gd1 Gd1 O01W 120.4(3) 2_656 .
O04W Gd1 O01W 137.3(6) 2_656 .
O06W Gd1 O01W 64.5(6) 2_656 .
O06W Gd1 O01W 147.2(6) . .
O04W Gd1 O01W 75.5(5) . .
O08W Gd1 O01W 69.5(5) . .
O05W Gd1 O01W 136.0(5) . .
O02W Gd1 O01W 76.0(6) . .
O03W Gd1 O01W 129.7(8) . .
O03W Gd1 O07W 44.3(12) 2_656 .
Gd1 Gd1 O07W 115.2(4) 2_656 .
O04W Gd1 O07W 133.7(6) 2_656 .
O06W Gd1 O07W 138.8(6) 2_656 .
O06W Gd1 O07W 68.9(6) . .
O04W Gd1 O07W 73.9(6) . .
O08W Gd1 O07W 71.7(5) . .
O05W Gd1 O07W 97.1(6) . .
O02W Gd1 O07W 141.6(6) . .
O03W Gd1 O07W 144.7(8) . .
O01W Gd1 O07W 83.1(5) . .
O04W O03W Gd1 108(2) 2_656 2_656
O04W O03W O07W 152(3) 2_656 2_656
Gd1 O03W O07W 94.6(17) 2_656 2_656
O04W O03W Gd1 60.9(15) 2_656 .
Gd1 O03W Gd1 52.9(9) 2_656 .
O07W O03W Gd1 126.7(17) 2_656 .
O03W O04W O05W 155(2) 2_656 2_656
O03W O04W Gd1 88.6(17) 2_656 2_656
O05W O04W Gd1 79.3(10) 2_656 2_656
O03W O04W Gd1 41.8(16) 2_656 .
O05W O04W Gd1 116.2(11) 2_656 .
Gd1 O04W Gd1 51.8(4) 2_656 .
O04W O05W Gd1 60.3(9) 2_656 .
Gd1 O06W Gd1 51.2(4) 2_656 .
O03W O07W Gd1 41.1(11) 2_656 .
C11 O1 H1 109.5 . .
O1 C11 C12 120.1(10) . .
O1 C11 C16 120.0(9) . .
C12 C11 C16 119.9(11) . .
C13 C12 C11 119.3(10) . .
C13 C12 C10 120.9(9) . .
C11 C12 C10 119.8(10) . .
C12 C13 C14 121.8(10) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 C15 118.6(10) . .
C13 C14 S1 123.1(8) . .
C15 C14 S1 118.3(8) . .
C16 C15 C14 121.7(10) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C11 118.6(9) . .
C15 C16 C40 121.3(9) . .
C11 C16 C40 120.0(10) . .
O11' S1 O13' 114.4(6) . .
O11' S1 O11 31.2(8) . .
O13' S1 O11 137.2(8) . .
O11' S1 O12 132.1(9) . .
O13' S1 O12 73.1(8) . .
O11 S1 O12 110.6(6) . .
O11' S1 O13 80.1(8) . .
O13' S1 O13 39.4(7) . .
O11 S1 O13 110.1(6) . .
O12 S1 O13 110.4(6) . .
O11' S1 O12' 109.1(6) . .
O13' S1 O12' 106.9(6) . .
O11 S1 O12' 80.3(8) . .
O12 S1 O12' 34.8(7) . .
O13 S1 O12' 139.8(8) . .
O11' S1 C14 111.3(6) . .
O13' S1 C14 109.5(5) . .
O11 S1 C14 108.9(6) . .
O12 S1 C14 109.3(6) . .
O13 S1 C14 107.4(5) . .
O12' S1 C14 105.2(5) . .
C26 C10 C12 113.9(8) . .
C26 C10 H10A 108.8 . .
C12 C10 H10A 108.8 . .
C26 C10 H10B 108.8 . .
C12 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C21 O2 H2 109.5 . .
O2 C21 C22 117.6(10) . .
O2 C21 C26 120.9(9) . .
C22 C21 C26 121.4(10) . .
C21 C22 C23 118.2(10) . .
C21 C22 C20 121.8(10) . .
C23 C22 C20 120.0(10) . .
C24 C23 C22 121.0(10) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 120.1(10) . .
C23 C24 S2 119.9(8) . .
C25 C24 S2 119.9(8) . .
C26 C25 C24 120.6(10) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C21 118.7(10) . .
C25 C26 C10 120.2(10) . .
C21 C26 C10 121.1(10) . .
O22 S2 O21' 66.5(7) . .
O22 S2 O21 117.7(5) . .
O21' S2 O21 134.7(8) . .
O22 S2 O22' 137.6(8) . .
O21' S2 O22' 116.2(6) . .
O21 S2 O22' 28.3(8) . .
O22 S2 O23' 44.4(7) . .
O21' S2 O23' 109.6(6) . .
O21 S2 O23' 80.2(8) . .
O22' S2 O23' 107.7(6) . .
O22 S2 O23 108.7(5) . .
O21' S2 O23 42.8(7) . .
O21 S2 O23 107.5(5) . .
O22' S2 O23 80.6(8) . .
O23' S2 O23 147.7(7) . .
O22 S2 C24 109.6(5) . .
O21' S2 C24 110.7(6) . .
O21 S2 C24 109.2(5) . .
O22' S2 C24 108.1(5) . .
O23' S2 C24 103.8(5) . .
O23 S2 C24 103.0(4) . .
C22 C20 C36 115.6(8) . .
C22 C20 H20A 108.4 . .
C36 C20 H20A 108.4 . .
C22 C20 H20B 108.4 . .
C36 C20 H20B 108.4 . .
H20A C20 H20B 107.4 . .
C31 O3 H3 109.5 . .
O3 C31 C32 118.3(9) . .
O3 C31 C36 120.8(9) . .
C32 C31 C36 120.8(10) . .
C33 C32 C31 117.4(10) . .
C33 C32 C30 120.2(10) . .
C31 C32 C30 122.3(10) . .
C34 C33 C32 123.6(10) . .
C34 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
C33 C34 C35 117.3(10) . .
C33 C34 S3 121.1(8) . .
C35 C34 S3 121.6(8) . .
C36 C35 C34 121.9(10) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 C36 C31 119.0(10) . .
C35 C36 C20 120.2(10) . .
C31 C36 C20 120.8(10) . .
O31' S3 O33 55.7(7) . .
O31' S3 O31 141.0(8) . .
O33 S3 O31 115.2(6) . .
O31' S3 O33' 115.5(6) . .
O33 S3 O33' 142.1(8) . .
O31 S3 O33' 44.7(7) . .
O31' S3 O32' 110.4(5) . .
O33 S3 O32' 56.4(7) . .
O31 S3 O32' 64.5(7) . .
O33' S3 O32' 107.9(5) . .
O31' S3 O32 55.3(7) . .
O33 S3 O32 109.5(6) . .
O31 S3 O32 108.6(6) . .
O33' S3 O32 65.7(7) . .
O32' S3 O32 150.3(8) . .
O31' S3 C34 109.7(5) . .
O33 S3 C34 109.7(6) . .
O31 S3 C34 108.8(6) . .
O33' S3 C34 107.8(5) . .
O32' S3 C34 105.1(5) . .
O32 S3 C34 104.5(5) . .
C32 C30 C46 111.1(8) . .
C32 C30 H30A 109.4 . .
C46 C30 H30A 109.4 . .
C32 C30 H30B 109.4 . .
C46 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C41 O4 H4 109.5 . .
O4 C41 C42 120.3(9) . .
O4 C41 C46 118.3(10) . .
C42 C41 C46 121.3(10) . .
C43 C42 C41 118.7(9) . .
C43 C42 C40 121.4(10) . .
C41 C42 C40 120.0(10) . .
C42 C43 C44 121.5(10) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C43 C44 C45 118.9(10) . .
C43 C44 S4 120.2(9) . .
C45 C44 S4 120.8(9) . .
C46 C45 C44 121.9(10) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C45 C46 C41 117.7(10) . .
C45 C46 C30 121.1(9) . .
C41 C46 C30 121.0(10) . .
O41 S4 O43 112.4(9) . .
O41 S4 O42 116.3(8) . .
O43 S4 O42 105.2(10) . .
O41 S4 C44 108.6(6) . .
O43 S4 C44 106.1(6) . .
O42 S4 C44 107.8(6) . .
C42 C40 C16 112.7(8) . .
C42 C40 H40A 109.1 . .
C16 C40 H40A 109.1 . .
C42 C40 H40B 109.1 . .
C16 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
C31A P1A C41A 111.6(6) . .
C31A P1A C21A 106.8(6) . .
C41A P1A C21A 110.3(6) . .
C31A P1A C10A 109.4(6) . .
C41A P1A C10A 108.9(5) . .
C21A P1A C10A 109.8(6) . .
C11A C10A P1A 111.9(8) . .
C11A C10A H10C 109.2 . .
P1A C10A H10C 109.2 . .
C11A C10A H10D 109.2 . .
P1A C10A H10D 109.2 . .
H10C C10A H10D 107.9 . .
C16A C11A C12A 118.0(10) . .
C16A C11A C10A 121.9(10) . .
C12A C11A C10A 120.0(10) . .
C13A C12A C11A 120.0(11) . .
C13A C12A H12A 120.0 . .
C11A C12A H12A 120.0 . .
C14A C13A C12A 120.4(11) . .
C14A C13A H13A 119.8 . .
C12A C13A H13A 119.8 . .
C13A C14A C15A 120.9(11) . .
C13A C14A H14A 119.6 . .
C15A C14A H14A 119.6 . .
C16A C15A C14A 119.4(11) . .
C16A C15A H15A 120.3 . .
C14A C15A H15A 120.3 . .
C15A C16A C11A 121.3(10) . .
C15A C16A H16A 119.4 . .
C11A C16A H16A 119.4 . .
C26A C21A C22A 121.4(12) . .
C26A C21A P1A 120.1(11) . .
C22A C21A P1A 118.1(11) . .
C21A C22A C23A 116.1(14) . .
C21A C22A H22A 122.0 . .
C23A C22A H22A 122.0 . .
C24A C23A C22A 123.0(16) . .
C24A C23A H23A 118.5 . .
C22A C23A H23A 118.5 . .
C23A C24A C25A 119.9(16) . .
C23A C24A H24A 120.1 . .
C25A C24A H24A 120.1 . .
C24A C25A C26A 119.5(17) . .
C24A C25A H25A 120.3 . .
C26A C25A H25A 120.3 . .
C21A C26A C25A 120.2(15) . .
C21A C26A H26A 119.9 . .
C25A C26A H26A 119.9 . .
C36A C31A C32A 117.4(13) . .
C36A C31A P1A 122.3(12) . .
C32A C31A P1A 120.3(10) . .
C31A C32A C33A 120.1(15) . .
C31A C32A H32A 119.9 . .
C33A C32A H32A 119.9 . .
C34A C33A C32A 118.6(17) . .
C34A C33A H33A 120.7 . .
C32A C33A H33A 120.7 . .
C35A C34A C33A 120.7(18) . .
C35A C34A H34A 119.7 . .
C33A C34A H34A 119.7 . .
C34A C35A C36A 120.7(18) . .
C34A C35A H35A 119.6 . .
C36A C35A H35A 119.6 . .
C35A C36A C31A 122.4(16) . .
C35A C36A H36A 118.8 . .
C31A C36A H36A 118.8 . .
C42A C41A C46A 119.7(11) . .
C42A C41A P1A 120.3(10) . .
C46A C41A P1A 119.9(9) . .
C43A C42A C41A 118.9(11) . .
C43A C42A H42A 120.6 . .
C41A C42A H42A 120.6 . .
C44A C43A C42A 121.2(12) . .
C44A C43A H43A 119.4 . .
C42A C43A H43A 119.4 . .
C43A C44A C45A 119.9(12) . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 120.0 . .
C46A C45A C44A 118.8(12) . .
C46A C45A H45A 120.6 . .
C44A C45A H45A 120.6 . .
C45A C46A C41A 121.5(11) . .
C45A C46A H46A 119.2 . .
C41A C46A H46A 119.2 . .
C31B P1B C41B 109.1(5) . .
C31B P1B C21B 110.4(4) . .
C41B P1B C21B 109.1(5) . .
C31B P1B C10B 106.9(5) . .
C41B P1B C10B 110.6(4) . .
C21B P1B C10B 110.7(4) . .
C11B C10B P1B 116.1(7) . .
C11B C10B H10E 108.3 . .
P1B C10B H10E 108.3 . .
C11B C10B H10F 108.3 . .
P1B C10B H10F 108.3 . .
H10E C10B H10F 107.4 . .
C16B C11B C12B 119.5(10) . .
C16B C11B C10B 120.9(9) . .
C12B C11B C10B 119.5(9) . .
C13B C12B C11B 119.7(10) . .
C13B C12B H12B 120.1 . .
C11B C12B H12B 120.1 . .
C14B C13B C12B 121.4(11) . .
C14B C13B H13B 119.3 . .
C12B C13B H13B 119.3 . .
C13B C14B C15B 119.3(11) . .
C13B C14B H14B 120.4 . .
C15B C14B H14B 120.4 . .
C16B C15B C14B 120.7(10) . .
C16B C15B H15B 119.7 . .
C14B C15B H15B 119.7 . .
C11B C16B C15B 119.3(10) . .
C11B C16B H16B 120.3 . .
C15B C16B H16B 120.3 . .
C22B C21B C26B 121.4(9) . .
C22B C21B P1B 119.6(8) . .
C26B C21B P1B 118.9(7) . .
C21B C22B C23B 118.5(9) . .
C21B C22B H22B 120.7 . .
C23B C22B H22B 120.7 . .
C24B C23B C22B 119.9(10) . .
C24B C23B H23B 120.0 . .
C22B C23B H23B 120.0 . .
C23B C24B C25B 122.5(9) . .
C23B C24B H24B 118.8 . .
C25B C24B H24B 118.8 . .
C24B C25B C26B 118.8(10) . .
C24B C25B H25B 120.6 . .
C26B C25B H25B 120.6 . .
C21B C26B C25B 118.9(9) . .
C21B C26B H26B 120.6 . .
C25B C26B H26B 120.6 . .
C32B C31B C36B 118.6(9) . .
C32B C31B P1B 121.1(7) . .
C36B C31B P1B 120.1(8) . .
C31B C32B C33B 120.5(9) . .
C31B C32B H32B 119.7 . .
C33B C32B H32B 119.7 . .
C34B C33B C32B 118.8(10) . .
C34B C33B H33B 120.6 . .
C32B C33B H33B 120.6 . .
C35B C34B C33B 121.9(10) . .
C35B C34B H34B 119.0 . .
C33B C34B H34B 119.0 . .
C34B C35B C36B 119.4(10) . .
C34B C35B H35B 120.3 . .
C36B C35B H35B 120.3 . .
C35B C36B C31B 120.7(9) . .
C35B C36B H36B 119.6 . .
C31B C36B H36B 119.6 . .
C46B C41B C42B 118.5(10) . .
C46B C41B P1B 121.6(8) . .
C42B C41B P1B 119.9(8) . .
C43B C42B C41B 120.2(10) . .
C43B C42B H42B 119.9 . .
C41B C42B H42B 119.9 . .
C42B C43B C44B 120.6(11) . .
C42B C43B H43B 119.7 . .
C44B C43B H43B 119.7 . .
C43B C44B C45B 120.2(11) . .
C43B C44B H44B 119.9 . .
C45B C44B H44B 119.9 . .
C46B C45B C44B 120.2(11) . .
C46B C45B H45B 119.9 . .
C44B C45B H45B 119.9 . .
C45B C46B C41B 120.2(10) . .
C45B C46B H46B 119.9 . .
C41B C46B H46B 119.9 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 N1 C4 108.0 . .
C2 N1 C1 132(3) . .
C4 N1 C1 120(3) . .
N1 C2 N2 108.0 . .
N1 C2 H2A 126.0 . .
N2 C2 H2A 126.0 . .
C2 N2 C3 108.0 . .
C2 N2 C5 124(2) . .
C3 N2 C5 128(2) . .
C4 C3 N2 108.0 . .
C4 C3 H3A 126.0 . .
N2 C3 H3A 126.0 . .
C3 C4 N1 108.0 . .
C3 C4 H4A 126.0 . .
N1 C4 H4A 126.0 . .
N2 C5 C6 107(2) . .
N2 C5 H5A 110.4 . .
C6 C5 H5A 110.4 . .
N2 C5 H5B 110.4 . .
C6 C5 H5B 110.4 . .
H5A C5 H5B 108.6 . .
C5 C6 C7 113.7(12) . .
C5 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C6 C7 C8 113.1(12) . .
C6 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1' C1' H1'A 109.5 . .
N1' C1' H1'B 109.5 . .
H1'A C1' H1'B 109.5 . .
N1' C1' H1'C 109.5 . .
H1'A C1' H1'C 109.5 . .
H1'B C1' H1'C 109.5 . .
C4' N1' C2' 108.0 . .
C4' N1' C1' 130(3) . .
C2' N1' C1' 122(3) . .
N2' C2' N1' 108.0 . .
N2' C2' H2'A 126.0 . .
N1' C2' H2'A 126.0 . .
C2' N2' C3' 108.0 . .
C2' N2' C5' 118(2) . .
C3' N2' C5' 134(2) . .
N2' C3' C4' 108.0 . .
N2' C3' H3'A 126.0 . .
C4' C3' H3'A 126.0 . .
N1' C4' C3' 108.0 . .
N1' C4' H4'A 126.0 . .
C3' C4' H4'A 126.0 . .
N2' C5' C6' 117(2) . .
N2' C5' H5'A 108.2 . .
C6' C5' H5'A 108.2 . .
N2' C5' H5'B 108.2 . .
C6' C5' H5'B 108.2 . .
H5'A C5' H5'B 107.3 . .
C5' C6' C7' 115.4(12) . .
C5' C6' H6'A 108.4 . .
C7' C6' H6'A 108.4 . .
C5' C6' H6'B 108.4 . .
C7' C6' H6'B 108.4 . .
H6'A C6' H6'B 107.5 . .
C6' C7' C8' 114.0(12) . .
C6' C7' H7'A 108.8 . .
C8' C7' H7'A 108.8 . .
C6' C7' H7'B 108.8 . .
C8' C7' H7'B 108.8 . .
H7'A C7' H7'B 107.7 . .
C7' C8' H8'A 109.5 . .
C7' C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
C7' C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O03W 1.67(3) 2_656
Gd1 Gd1 2.009(3) 2_656
Gd1 O04W 2.195(18) 2_656
Gd1 O06W 2.27(2) 2_656
Gd1 O06W 2.37(2) .
Gd1 O04W 2.387(19) .
Gd1 O08W 2.456(15) .
Gd1 O05W 2.483(18) .
Gd1 O02W 2.49(2) .
Gd1 O03W 2.51(3) .
Gd1 O01W 2.521(14) .
Gd1 O07W 2.531(16) .
O03W O04W 1.28(3) 2_656
O03W Gd1 1.67(3) 2_656
O03W O07W 1.77(4) 2_656
O04W O03W 1.28(3) 2_656
O04W O05W 1.64(2) 2_656
O04W Gd1 2.195(18) 2_656
O05W O04W 1.64(2) 2_656
O06W Gd1 2.27(2) 2_656
O07W O03W 1.77(4) 2_656
O1 C11 1.336(12) .
O1 H1 0.8500 .
C11 C12 1.394(13) .
C11 C16 1.426(14) .
C12 C13 1.379(14) .
C12 C10 1.527(14) .
C13 C14 1.381(14) .
C13 H13 0.9500 .
C14 C15 1.400(13) .
C14 S1 1.717(11) .
C15 C16 1.372(14) .
C15 H15 0.9500 .
C16 C40 1.512(13) .
S1 O11' 1.403(9) .
S1 O13' 1.432(9) .
S1 O11 1.434(9) .
S1 O12 1.434(9) .
S1 O13 1.446(9) .
S1 O12' 1.489(9) .
C10 C26 1.517(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O2 C21 1.367(12) .
O2 H2 0.8500 .
C21 C22 1.389(14) .
C21 C26 1.407(14) .
C22 C23 1.415(15) .
C22 C20 1.516(14) .
C23 C24 1.368(14) .
C23 H23 0.9500 .
C24 C25 1.396(13) .
C24 S2 1.747(11) .
C25 C26 1.392(14) .
C25 H25 0.9500 .
S2 O22 1.417(8) .
S2 O21' 1.422(9) .
S2 O21 1.443(8) .
S2 O22' 1.451(9) .
S2 O23' 1.516(9) .
S2 O23 1.530(8) .
C20 C36 1.516(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O3 C31 1.340(12) .
O3 H3 0.8500 .
C31 C32 1.401(14) .
C31 C36 1.406(14) .
C32 C33 1.390(14) .
C32 C30 1.515(14) .
C33 C34 1.385(14) .
C33 H33 0.9500 .
C34 C35 1.396(13) .
C34 S3 1.729(11) .
C35 C36 1.384(14) .
C35 H35 0.9500 .
S3 O31' 1.412(9) .
S3 O33 1.416(9) .
S3 O31 1.428(9) .
S3 O33' 1.437(9) .
S3 O32' 1.482(9) .
S3 O32 1.484(9) .
C30 C46 1.516(14) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O4 C41 1.352(11) .
O4 H4 0.8500 .
C41 C42 1.403(14) .
C41 C46 1.404(13) .
C42 C43 1.374(14) .
C42 C40 1.499(13) .
C43 C44 1.384(14) .
C43 H43 0.9500 .
C44 C45 1.392(14) .
C44 S4 1.759(11) .
C45 C46 1.382(14) .
C45 H45 0.9500 .
S4 O41 1.377(9) .
S4 O43 1.426(12) .
S4 O42 1.443(13) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
P1A C31A 1.774(12) .
P1A C41A 1.796(12) .
P1A C21A 1.800(12) .
P1A C10A 1.814(11) .
C10A C11A 1.508(15) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C16A 1.384(14) .
C11A C12A 1.418(15) .
C12A C13A 1.393(15) .
C12A H12A 0.9500 .
C13A C14A 1.348(15) .
C13A H13A 0.9500 .
C14A C15A 1.392(15) .
C14A H14A 0.9500 .
C15A C16A 1.382(14) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C21A C26A 1.381(17) .
C21A C22A 1.393(17) .
C22A C23A 1.402(18) .
C22A H22A 0.9500 .
C23A C24A 1.36(2) .
C23A H23A 0.9500 .
C24A C25A 1.37(2) .
C24A H24A 0.9500 .
C25A C26A 1.39(2) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C31A C36A 1.365(16) .
C31A C32A 1.370(17) .
C32A C33A 1.402(19) .
C32A H32A 0.9500 .
C33A C34A 1.38(2) .
C33A H33A 0.9500 .
C34A C35A 1.30(3) .
C34A H34A 0.9500 .
C35A C36A 1.36(2) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C41A C42A 1.381(14) .
C41A C46A 1.399(15) .
C42A C43A 1.379(15) .
C42A H42A 0.9500 .
C43A C44A 1.377(16) .
C43A H43A 0.9500 .
C44A C45A 1.402(16) .
C44A H44A 0.9500 .
C45A C46A 1.353(15) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
P1B C31B 1.784(10) .
P1B C41B 1.786(11) .
P1B C21B 1.798(9) .
P1B C10B 1.801(9) .
C10B C11B 1.531(13) .
C10B H10E 0.9900 .
C10B H10F 0.9900 .
C11B C16B 1.370(13) .
C11B C12B 1.408(14) .
C12B C13B 1.365(14) .
C12B H12B 0.9500 .
C13B C14B 1.346(15) .
C13B H13B 0.9500 .
C14B C15B 1.396(16) .
C14B H14B 0.9500 .
C15B C16B 1.382(15) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C21B C22B 1.396(13) .
C21B C26B 1.397(13) .
C22B C23B 1.397(13) .
C22B H22B 0.9500 .
C23B C24B 1.362(14) .
C23B H23B 0.9500 .
C24B C25B 1.384(14) .
C24B H24B 0.9500 .
C25B C26B 1.402(13) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C31B C32B 1.387(13) .
C31B C36B 1.406(13) .
C32B C33B 1.391(13) .
C32B H32B 0.9500 .
C33B C34B 1.379(13) .
C33B H33B 0.9500 .
C34B C35B 1.363(14) .
C34B H34B 0.9500 .
C35B C36B 1.372(14) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C41B C46B 1.396(14) .
C41B C42B 1.413(13) .
C42B C43B 1.365(13) .
C42B H42B 0.9500 .
C43B C44B 1.370(15) .
C43B H43B 0.9500 .
C44B C45B 1.384(15) .
C44B H44B 0.9500 .
C45B C46B 1.375(14) .
C45B H45B 0.9500 .
C46B H46B 0.9500 .
C1 N1 1.467(11) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N1 C2 1.35(2) .
N1 C4 1.35(2) .
C2 N2 1.35(2) .
C2 H2A 0.9500 .
N2 C3 1.35(2) .
N2 C5 1.459(11) .
C3 C4 1.35(2) .
C3 H3A 0.9500 .
C4 H4A 0.9500 .
C5 C6 1.519(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.524(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.526(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C1' N1' 1.464(11) .
C1' H1'A 0.9800 .
C1' H1'B 0.9800 .
C1' H1'C 0.9800 .
N1' C4' 1.39(2) .
N1' C2' 1.39(2) .
C2' N2' 1.39(2) .
C2' H2'A 0.9500 .
N2' C3' 1.39(2) .
N2' C5' 1.468(11) .
C3' C4' 1.39(2) .
C3' H3'A 0.9500 .
C4' H4'A 0.9500 .
C5' C6' 1.510(11) .
C5' H5'A 0.9900 .
C5' H5'B 0.9900 .
C6' C7' 1.512(11) .
C6' H6'A 0.9900 .
C6' H6'B 0.9900 .
C7' C8' 1.523(11) .
C7' H7'A 0.9900 .
C7' H7'B 0.9900 .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O4 0.85 1.74 2.579(9) 167.1
O2 H2 O1 0.85 1.61 2.449(9) 168.7
O3 H3 O2 0.85 1.86 2.627(9) 149.5
O4 H4 O3 0.85 2.10 2.941(9) 169.7
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O03W Gd1 O03W O04W -149(2) 2_656 2_656
Gd1 Gd1 O03W O04W -149(2) 2_656 2_656
O06W Gd1 O03W O04W 129.6(19) 2_656 2_656
O06W Gd1 O03W O04W -85.3(17) . 2_656
O04W Gd1 O03W O04W -162.9(13) . 2_656
O08W Gd1 O03W O04W 25(2) . 2_656
O05W Gd1 O03W O04W -15.1(15) . 2_656
O02W Gd1 O03W O04W 68.8(16) . 2_656
O01W Gd1 O03W O04W 118.2(15) . 2_656
O07W Gd1 O03W O04W -88(2) . 2_656
O03W Gd1 O03W Gd1 0.003(2) 2_656 2_656
O04W Gd1 O03W Gd1 149(2) 2_656 2_656
O06W Gd1 O03W Gd1 -81.8(10) 2_656 2_656
O06W Gd1 O03W Gd1 63.3(9) . 2_656
O04W Gd1 O03W Gd1 -14.3(10) . 2_656
O08W Gd1 O03W Gd1 173.6(5) . 2_656
O05W Gd1 O03W Gd1 133.5(11) . 2_656
O02W Gd1 O03W Gd1 -142.6(12) . 2_656
O01W Gd1 O03W Gd1 -93.2(11) . 2_656
O07W Gd1 O03W Gd1 61.0(17) . 2_656
O03W Gd1 O03W O07W 64.1(18) 2_656 2_656
Gd1 Gd1 O03W O07W 64.1(18) 2_656 2_656
O04W Gd1 O03W O07W -147(3) 2_656 2_656
O06W Gd1 O03W O07W -17.7(17) 2_656 2_656
O06W Gd1 O03W O07W 127(2) . 2_656
O04W Gd1 O03W O07W 50(2) . 2_656
O08W Gd1 O03W O07W -122.3(18) . 2_656
O05W Gd1 O03W O07W -162(2) . 2_656
O02W Gd1 O03W O07W -79(2) . 2_656
O01W Gd1 O03W O07W -29(2) . 2_656
O07W Gd1 O03W O07W 125.0(16) . 2_656
Gd1 Gd1 O04W O03W 146(2) 2_656 2_656
O04W Gd1 O04W O03W 146(2) 2_656 2_656
O06W Gd1 O04W O03W -141(2) 2_656 2_656
O06W Gd1 O04W O03W 84(2) . 2_656
O08W Gd1 O04W O03W -31(3) . 2_656
O05W Gd1 O04W O03W 91(3) . 2_656
O02W Gd1 O04W O03W -132(2) . 2_656
O03W Gd1 O04W O03W 157.3(17) . 2_656
O01W Gd1 O04W O03W -74(2) . 2_656
O07W Gd1 O04W O03W 13(2) . 2_656
O03W Gd1 O04W O05W 164(3) 2_656 2_656
Gd1 Gd1 O04W O05W -49.3(11) 2_656 2_656
O04W Gd1 O04W O05W -49.3(11) 2_656 2_656
O06W Gd1 O04W O05W 23.1(12) 2_656 2_656
O06W Gd1 O04W O05W -112.2(13) . 2_656
O08W Gd1 O04W O05W 133.0(11) . 2_656
O05W Gd1 O04W O05W -104.9(13) . 2_656
O02W Gd1 O04W O05W 32.5(16) . 2_656
O03W Gd1 O04W O05W -38.4(15) . 2_656
O01W Gd1 O04W O05W 90.4(12) . 2_656
O07W Gd1 O04W O05W 177.2(13) . 2_656
O03W Gd1 O04W Gd1 -146(2) 2_656 2_656
O04W Gd1 O04W Gd1 0.0 2_656 2_656
O06W Gd1 O04W Gd1 72.5(6) 2_656 2_656
O06W Gd1 O04W Gd1 -62.8(5) . 2_656
O08W Gd1 O04W Gd1 -177.7(5) . 2_656
O05W Gd1 O04W Gd1 -55.5(11) . 2_656
O02W Gd1 O04W Gd1 81.9(8) . 2_656
O03W Gd1 O04W Gd1 11.0(8) . 2_656
O01W Gd1 O04W Gd1 139.7(5) . 2_656
O07W Gd1 O04W Gd1 -133.5(5) . 2_656
O03W Gd1 O05W O04W 134.6(18) 2_656 2_656
Gd1 Gd1 O05W O04W 41.0(9) 2_656 2_656
O06W Gd1 O05W O04W -27.6(12) 2_656 2_656
O06W Gd1 O05W O04W 94.7(11) . 2_656
O04W Gd1 O05W O04W 86.8(14) . 2_656
O08W Gd1 O05W O04W -134.7(11) . 2_656
O02W Gd1 O05W O04W -60.6(10) . 2_656
O03W Gd1 O05W O04W 11.8(11) . 2_656
O01W Gd1 O05W O04W -114.6(10) . 2_656
O07W Gd1 O05W O04W 158.0(9) . 2_656
O03W Gd1 O06W Gd1 91.2(12) 2_656 2_656
O04W Gd1 O06W Gd1 -73.7(6) 2_656 2_656
O06W Gd1 O06W Gd1 0.0 2_656 2_656
O04W Gd1 O06W Gd1 60.1(5) . 2_656
O08W Gd1 O06W Gd1 -166.8(4) . 2_656
O05W Gd1 O06W Gd1 -115.6(6) . 2_656
O02W Gd1 O06W Gd1 -78.9(10) . 2_656
O03W Gd1 O06W Gd1 -42.2(8) . 2_656
O01W Gd1 O06W Gd1 103.2(9) . 2_656
O07W Gd1 O06W Gd1 136.4(6) . 2_656
Gd1 Gd1 O07W O03W -52.9(16) 2_656 2_656
O04W Gd1 O07W O03W -137.3(17) 2_656 2_656
O06W Gd1 O07W O03W 30.2(19) 2_656 2_656
O06W Gd1 O07W O03W -95.1(17) . 2_656
O04W Gd1 O07W O03W -9.4(17) . 2_656
O08W Gd1 O07W O03W 138.2(17) . 2_656
O05W Gd1 O07W O03W -156.9(16) . 2_656
O02W Gd1 O07W O03W 124.4(18) . 2_656
O03W Gd1 O07W O03W -93(2) . 2_656
O01W Gd1 O07W O03W 67.5(16) . 2_656
O1 C11 C12 C13 -179.9(9) . .
C16 C11 C12 C13 3.0(14) . .
O1 C11 C12 C10 -2.0(13) . .
C16 C11 C12 C10 -179.0(8) . .
C11 C12 C13 C14 -1.0(15) . .
C10 C12 C13 C14 -178.9(9) . .
C12 C13 C14 C15 -0.6(15) . .
C12 C13 C14 S1 -178.8(8) . .
C13 C14 C15 C16 0.0(14) . .
S1 C14 C15 C16 178.3(8) . .
C14 C15 C16 C11 2.0(14) . .
C14 C15 C16 C40 -180.0(8) . .
O1 C11 C16 C15 179.4(9) . .
C12 C11 C16 C15 -3.5(14) . .
O1 C11 C16 C40 1.4(13) . .
C12 C11 C16 C40 178.4(8) . .
C13 C14 S1 O11' -8.3(11) . .
C15 C14 S1 O11' 173.5(10) . .
C13 C14 S1 O13' -135.8(10) . .
C15 C14 S1 O13' 46.0(10) . .
C13 C14 S1 O11 24.9(11) . .
C15 C14 S1 O11 -153.3(10) . .
C13 C14 S1 O12 145.9(11) . .
C15 C14 S1 O12 -32.3(11) . .
C13 C14 S1 O13 -94.2(11) . .
C15 C14 S1 O13 87.5(11) . .
C13 C14 S1 O12' 109.7(10) . .
C15 C14 S1 O12' -68.5(10) . .
C13 C12 C10 C26 90.4(12) . .
C11 C12 C10 C26 -87.5(12) . .
O2 C21 C22 C23 177.6(9) . .
C26 C21 C22 C23 0.3(15) . .
O2 C21 C22 C20 -2.2(14) . .
C26 C21 C22 C20 -179.6(9) . .
C21 C22 C23 C24 -1.6(15) . .
C20 C22 C23 C24 178.2(9) . .
C22 C23 C24 C25 2.8(15) . .
C22 C23 C24 S2 -173.4(8) . .
C23 C24 C25 C26 -2.8(15) . .
S2 C24 C25 C26 173.5(8) . .
C24 C25 C26 C21 1.5(15) . .
C24 C25 C26 C10 -178.3(9) . .
O2 C21 C26 C25 -177.5(9) . .
C22 C21 C26 C25 -0.2(15) . .
O2 C21 C26 C10 2.3(15) . .
C22 C21 C26 C10 179.5(9) . .
C12 C10 C26 C25 -99.0(11) . .
C12 C10 C26 C21 81.3(13) . .
C23 C24 S2 O22 -35.6(10) . .
C25 C24 S2 O22 148.1(9) . .
C23 C24 S2 O21' 35.8(11) . .
C25 C24 S2 O21' -140.4(11) . .
C23 C24 S2 O21 -166.0(9) . .
C25 C24 S2 O21 17.7(10) . .
C23 C24 S2 O22' 164.1(11) . .
C25 C24 S2 O22' -12.2(11) . .
C23 C24 S2 O23' -81.7(11) . .
C25 C24 S2 O23' 102.0(11) . .
C23 C24 S2 O23 80.0(9) . .
C25 C24 S2 O23 -96.3(9) . .
C21 C22 C20 C36 -77.1(13) . .
C23 C22 C20 C36 103.0(11) . .
O3 C31 C32 C33 173.5(9) . .
C36 C31 C32 C33 -3.5(15) . .
O3 C31 C32 C30 -10.1(14) . .
C36 C31 C32 C30 172.9(9) . .
C31 C32 C33 C34 3.4(16) . .
C30 C32 C33 C34 -173.0(9) . .
C32 C33 C34 C35 -1.0(15) . .
C32 C33 C34 S3 -177.8(8) . .
C33 C34 C35 C36 -1.4(15) . .
S3 C34 C35 C36 175.4(8) . .
C34 C35 C36 C31 1.3(15) . .
C34 C35 C36 C20 178.1(9) . .
O3 C31 C36 C35 -175.7(9) . .
C32 C31 C36 C35 1.2(15) . .
O3 C31 C36 C20 7.6(14) . .
C32 C31 C36 C20 -175.5(9) . .
C22 C20 C36 C35 -84.0(12) . .
C22 C20 C36 C31 92.7(12) . .
C33 C34 S3 O31' 177.5(9) . .
C35 C34 S3 O31' 0.8(10) . .
C33 C34 S3 O33 -123.0(11) . .
C35 C34 S3 O33 60.3(11) . .
C33 C34 S3 O31 3.8(12) . .
C35 C34 S3 O31 -172.9(11) . .
C33 C34 S3 O33' 51.0(10) . .
C35 C34 S3 O33' -125.7(9) . .
C33 C34 S3 O32' -63.8(10) . .
C35 C34 S3 O32' 119.5(9) . .
C33 C34 S3 O32 119.7(11) . .
C35 C34 S3 O32 -57.0(11) . .
C33 C32 C30 C46 80.8(12) . .
C31 C32 C30 C46 -95.4(12) . .
O4 C41 C42 C43 176.6(8) . .
C46 C41 C42 C43 0.5(14) . .
O4 C41 C42 C40 -4.3(13) . .
C46 C41 C42 C40 179.6(8) . .
C41 C42 C43 C44 -0.4(15) . .
C40 C42 C43 C44 -179.6(9) . .
C42 C43 C44 C45 0.6(16) . .
C42 C43 C44 S4 -177.1(8) . .
C43 C44 C45 C46 -0.7(16) . .
S4 C44 C45 C46 176.9(8) . .
C44 C45 C46 C41 0.8(15) . .
C44 C45 C46 C30 175.3(9) . .
O4 C41 C46 C45 -176.8(9) . .
C42 C41 C46 C45 -0.7(14) . .
O4 C41 C46 C30 8.7(13) . .
C42 C41 C46 C30 -175.2(9) . .
C32 C30 C46 C45 -85.9(11) . .
C32 C30 C46 C41 88.4(11) . .
C43 C44 S4 O41 -163.5(10) . .
C45 C44 S4 O41 18.9(12) . .
C43 C44 S4 O43 75.6(12) . .
C45 C44 S4 O43 -102.0(12) . .
C43 C44 S4 O42 -36.7(12) . .
C45 C44 S4 O42 145.7(11) . .
C43 C42 C40 C16 88.5(12) . .
C41 C42 C40 C16 -90.6(12) . .
C15 C16 C40 C42 -91.4(12) . .
C11 C16 C40 C42 86.6(12) . .
C31A P1A C10A C11A -175.0(8) . .
C41A P1A C10A C11A -52.7(9) . .
C21A P1A C10A C11A 68.2(9) . .
P1A C10A C11A C16A -84.8(12) . .
P1A C10A C11A C12A 90.0(11) . .
C16A C11A C12A C13A 2.4(16) . .
C10A C11A C12A C13A -172.6(10) . .
C11A C12A C13A C14A -0.4(17) . .
C12A C13A C14A C15A -2.7(17) . .
C13A C14A C15A C16A 3.7(16) . .
C14A C15A C16A C11A -1.6(16) . .
C12A C11A C16A C15A -1.4(16) . .
C10A C11A C16A C15A 173.5(10) . .
C31A P1A C21A C26A 102.5(11) . .
C41A P1A C21A C26A -19.0(11) . .
C10A P1A C21A C26A -139.0(10) . .
C31A P1A C21A C22A -69.6(10) . .
C41A P1A C21A C22A 168.9(9) . .
C10A P1A C21A C22A 48.9(10) . .
C26A C21A C22A C23A 0.7(18) . .
P1A C21A C22A C23A 172.7(9) . .
C21A C22A C23A C24A 0.3(19) . .
C22A C23A C24A C25A 0(2) . .
C23A C24A C25A C26A -1(2) . .
C22A C21A C26A C25A -2(2) . .
P1A C21A C26A C25A -173.8(11) . .
C24A C25A C26A C21A 2(2) . .
C41A P1A C31A C36A 106.7(11) . .
C21A P1A C31A C36A -13.9(13) . .
C10A P1A C31A C36A -132.6(11) . .
C41A P1A C31A C32A -73.6(12) . .
C21A P1A C31A C32A 165.8(11) . .
C10A P1A C31A C32A 47.0(12) . .
C36A C31A C32A C33A 0(2) . .
P1A C31A C32A C33A -179.2(10) . .
C31A C32A C33A C34A -2(2) . .
C32A C33A C34A C35A 3(3) . .
C33A C34A C35A C36A -3(3) . .
C34A C35A C36A C31A 1(3) . .
C32A C31A C36A C35A 0(2) . .
P1A C31A C36A C35A 179.5(12) . .
C31A P1A C41A C42A 14.5(11) . .
C21A P1A C41A C42A 133.0(9) . .
C10A P1A C41A C42A -106.4(9) . .
C31A P1A C41A C46A -167.9(9) . .
C21A P1A C41A C46A -49.3(9) . .
C10A P1A C41A C46A 71.2(9) . .
C46A C41A C42A C43A 0.4(15) . .
P1A C41A C42A C43A 178.0(8) . .
C41A C42A C43A C44A 0.3(16) . .
C42A C43A C44A C45A -1.6(16) . .
C43A C44A C45A C46A 2.2(15) . .
C44A C45A C46A C41A -1.5(16) . .
C42A C41A C46A C45A 0.2(16) . .
P1A C41A C46A C45A -177.4(8) . .
C31B P1B C10B C11B -177.5(7) . .
C41B P1B C10B C11B -58.8(8) . .
C21B P1B C10B C11B 62.2(8) . .
P1B C10B C11B C16B -97.3(10) . .
P1B C10B C11B C12B 83.6(10) . .
C16B C11B C12B C13B 2.3(15) . .
C10B C11B C12B C13B -178.6(9) . .
C11B C12B C13B C14B -2.0(16) . .
C12B C13B C14B C15B 0.9(18) . .
C13B C14B C15B C16B 0.0(18) . .
C12B C11B C16B C15B -1.4(15) . .
C10B C11B C16B C15B 179.5(9) . .
C14B C15B C16B C11B 0.3(17) . .
C31B P1B C21B C22B -83.9(8) . .
C41B P1B C21B C22B 156.2(8) . .
C10B P1B C21B C22B 34.3(9) . .
C31B P1B C21B C26B 92.7(9) . .
C41B P1B C21B C26B -27.2(9) . .
C10B P1B C21B C26B -149.1(8) . .
C26B C21B C22B C23B 2.6(14) . .
P1B C21B C22B C23B 179.1(7) . .
C21B C22B C23B C24B -0.6(14) . .
C22B C23B C24B C25B -1.8(15) . .
C23B C24B C25B C26B 2.1(15) . .
C22B C21B C26B C25B -2.3(15) . .
P1B C21B C26B C25B -178.8(7) . .
C24B C25B C26B C21B 0.0(15) . .
C41B P1B C31B C32B -83.7(8) . .
C21B P1B C31B C32B 156.5(8) . .
C10B P1B C31B C32B 36.0(9) . .
C41B P1B C31B C36B 90.7(8) . .
C21B P1B C31B C36B -29.1(9) . .
C10B P1B C31B C36B -149.6(8) . .
C36B C31B C32B C33B -1.3(14) . .
P1B C31B C32B C33B 173.2(8) . .
C31B C32B C33B C34B -0.6(15) . .
C32B C33B C34B C35B 2.0(16) . .
C33B C34B C35B C36B -1.4(16) . .
C34B C35B C36B C31B -0.6(15) . .
C32B C31B C36B C35B 1.9(14) . .
P1B C31B C36B C35B -172.7(8) . .
C31B P1B C41B C46B -166.5(8) . .
C21B P1B C41B C46B -45.9(9) . .
C10B P1B C41B C46B 76.1(9) . .
C31B P1B C41B C42B 13.6(9) . .
C21B P1B C41B C42B 134.2(7) . .
C10B P1B C41B C42B -103.8(8) . .
C46B C41B C42B C43B 0.1(13) . .
P1B C41B C42B C43B 179.9(7) . .
C41B C42B C43B C44B 0.2(14) . .
C42B C43B C44B C45B 0.4(15) . .
C43B C44B C45B C46B -1.3(16) . .
C44B C45B C46B C41B 1.5(15) . .
C42B C41B C46B C45B -0.9(14) . .
P1B C41B C46B C45B 179.2(8) . .
C4 N1 C2 N2 0.0 . .
C1 N1 C2 N2 179.99(16) . .
N1 C2 N2 C3 0.0 . .
N1 C2 N2 C5 179.9(4) . .
C2 N2 C3 C4 0.0 . .
C5 N2 C3 C4 -179.9(4) . .
N2 C3 C4 N1 0.0 . .
C2 N1 C4 C3 0.0 . .
C1 N1 C4 C3 -179.99(14) . .
C2 N2 C5 C6 -108(2) . .
C3 N2 C5 C6 72(3) . .
N2 C5 C6 C7 75(5) . .
C5 C6 C7 C8 -147(7) . .
C4' N1' C2' N2' 0.0 . .
C1' N1' C2' N2' 180.00(13) . .
N1' C2' N2' C3' 0.0 . .
N1' C2' N2' C5' 180.0(3) . .
C2' N2' C3' C4' 0.0 . .
C5' N2' C3' C4' -180.0(4) . .
C2' N1' C4' C3' 0.0 . .
C1' N1' C4' C3' 180.00(14) . .
N2' C3' C4' N1' 0.0 . .
C2' N2' C5' C6' 67(3) . .
C3' N2' C5' C6' -113(3) . .
N2' C5' C6' C7' 54(6) . .
C5' C6' C7' C8' -129(6) . .
